2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid

C13H17NO6S — CID 107215836

IUPAC2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
SMILESCC(C)C1(O)CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C1
InChIInChI=1S/C13H17NO6S/c1-8(2)13(18)6-14(7-13)21(19,20)9-3-4-11(15)10(5-9)12(16)17/h3-5,8,15,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyVIECIXPLRVZJPX-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.48
Rot. Bonds4

About 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid

2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid (PubChem CID 107215836) has the molecular formula C13H17NO6S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
PubChem CID107215836
Molecular FormulaC13H17NO6S
Molecular Weight315.35 g/mol
Exact Mass315.08
IUPAC Name2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid
SMILESCC(C)C1(O)CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C1
InChIInChI=1S/C13H17NO6S/c1-8(2)13(18)6-14(7-13)21(19,20)9-3-4-11(15)10(5-9)12(16)17/h3-5,8,15,18H,6-7H2,1-2H3,(H,16,17)
InChIKeyVIECIXPLRVZJPX-UHFFFAOYSA-N
XLogP0.48
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3,5-dioxopiperazin-1-yl)sulfonyl-2-hydroxybenzoic acid
CID 66085075
2-hydroxy-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 114408331
1-(3-amino-4-ethylphenyl)sulfonyl-3-propan-2-ylazetidin-3-ol
CID 107213011
guanidine;2-hydroxy-5-sulfobenzoic acid;propan-2-ol
CID 157150038
2-ethyl-5-(3-hydroxy-3-methylazetidin-1-yl)sulfonylbenzoic acid
CID 107215626
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
2-hydroxy-5-(2-methylpropylsulfamoyl)benzoic acid
CID 14490063
5-(4-ethylpiperazin-1-yl)sulfonyl-2-hydroxybenzamide
CID 70847897
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
7-(3-hydroxy-3-methylazetidin-1-yl)sulfonyl-1-oxo-2H-isoquinoline-4-carboxylic acid
CID 59296096
5-bromo-4-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 107215834

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid (CID 107215836) is 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid is CC(C)C1(O)CN(S(=O)(=O)c2ccc(O)c(C(=O)O)c2)C1.
What is the InChIKey of 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
The InChIKey is VIECIXPLRVZJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6S/c1-8(2)13(18)6-14(7-13)21(19,20)9-3-4-11(15)10(5-9)12(16)17/h3-5,8,15,18H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid?
2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid has a molecular weight of 315.35 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3-hydroxy-3-propan-2-ylazetidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 107215836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).